Details of the Drug

General Information of Drug (ID: DM0Q37R)

Drug Name
PMID25991433-Compound-H1
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 293.4
Logarithm of the Partition Coefficient (xlogp) 4.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H19N5
IUPAC Name
4-anilino-2-(cyclohexylamino)pyrimidine-5-carbonitrile
Canonical SMILES
C1CCC(CC1)NC2=NC=C(C(=N2)NC3=CC=CC=C3)C#N
InChI
InChI=1S/C17H19N5/c18-11-13-12-19-17(21-15-9-5-2-6-10-15)22-16(13)20-14-7-3-1-4-8-14/h1,3-4,7-8,12,15H,2,5-6,9-10H2,(H2,19,20,21,22)
InChIKey
HKWATPBSDKRVFA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71237973
TTD ID
D0XB1S

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Stress-activated protein kinase JNK1 (JNK1) TT0K6EO MK08_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Stress-activated protein kinase JNK1 (JNK1) DTT MAPK8 1.48E-07 1.2 2.27
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 c-Jun N-terminal kinase inhibitors: a patent review (2010 - 2014).Expert Opin Ther Pat. 2015;25(8):849-72.